methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate

C22H21Cl2NO4 — CID 68606451

IUPACmethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1cc(C)cc2c1c(C)c(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C22H21Cl2NO4/c1-12-7-18-21(19(8-12)29-11-20(26)28-4)13(2)15(22(27)25(18)3)9-14-5-6-16(23)17(24)10-14/h5-8,10H,9,11H2,1-4H3
InChIKeyDCDRLNFELXBYBY-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.60
Rot. Bonds5

About methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate

methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate (PubChem CID 68606451) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate
PubChem CID68606451
Molecular FormulaC22H21Cl2NO4
Molecular Weight434.32 g/mol
Exact Mass433.08
IUPAC Namemethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1cc(C)cc2c1c(C)c(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C22H21Cl2NO4/c1-12-7-18-21(19(8-12)29-11-20(26)28-4)13(2)15(22(27)25(18)3)9-14-5-6-16(23)17(24)10-14/h5-8,10H,9,11H2,1-4H3
InChIKeyDCDRLNFELXBYBY-UHFFFAOYSA-N
XLogP4.60
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate with MolForge

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Related Compounds

methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate
CID 68605752
methyl 2-[8-chloro-1,4-dimethyl-2-oxo-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate
CID 68608863
2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid
CID 68605747
methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate
CID 67455341
2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid
CID 141173311
2-(3,4-dichlorophenyl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 2434922
methyl 2-(1,4-dimethyl-2-oxoquinolin-3-yl)acetate
CID 13405582
(2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate
CID 2470853
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate
CID 68781569
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate?
The IUPAC name of methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate (CID 68606451) is methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate is COC(=O)COc1cc(C)cc2c1c(C)c(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate?
The InChIKey is DCDRLNFELXBYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c1-12-7-18-21(19(8-12)29-11-20(26)28-4)13(2)15(22(27)25(18)3)9-14-5-6-16(23)17(24)10-14/h5-8,10H,9,11H2,1-4H3.
What are the key properties of methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate?
methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate has a molecular weight of 434.32 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 68606451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).